4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid

C43H77O15P — CID 174184491

IUPAC4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCC(=O)O)OC(=O)CCC(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C43H77O15P/c1-4-6-8-10-12-14-16-18-20-22-24-26-40(47)53-32-37(57-42(49)27-25-23-21-19-17-15-13-11-9-7-5-2)34-55-59(51,52)56-35-38(58-43(50)30-28-36(3)44)33-54-41(48)31-29-39(45)46/h37-38H,4-35H2,1-3H3,(H,45,46)(H,51,52)/t37-,38?/m1/s1
InChIKeyNRDJCSZBGBRGCX-MLPLAHBKSA-N
MW865.05 g/mol
LogP9.67
Rot. Bonds42

About 4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid

4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid (PubChem CID 174184491) has the molecular formula C43H77O15P and a molecular weight of 865.05 g/mol. Its IUPAC name is 4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid
PubChem CID174184491
Molecular FormulaC43H77O15P
Molecular Weight865.05 g/mol
Exact Mass864.50
IUPAC Name4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCC(=O)O)OC(=O)CCC(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C43H77O15P/c1-4-6-8-10-12-14-16-18-20-22-24-26-40(47)53-32-37(57-42(49)27-25-23-21-19-17-15-13-11-9-7-5-2)34-55-59(51,52)56-35-38(58-43(50)30-28-36(3)44)33-54-41(48)31-29-39(45)46/h37-38H,4-35H2,1-3H3,(H,45,46)(H,51,52)/t37-,38?/m1/s1
InChIKeyNRDJCSZBGBRGCX-MLPLAHBKSA-N
XLogP9.67
TPSA215.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.05
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid
CID 174184490
4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid
CID 134812399
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 138164724
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138204495
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate
CID 138117418
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tricosanoate
CID 138142190
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate
CID 167530367
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 138266550
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] icosanoate
CID 138192487
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138158095

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid (CID 174184491) is 4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCC(=O)O)OC(=O)CCC(C)=O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid?
The InChIKey is NRDJCSZBGBRGCX-MLPLAHBKSA-N. The full InChI is InChI=1S/C43H77O15P/c1-4-6-8-10-12-14-16-18-20-22-24-26-40(47)53-32-37(57-42(49)27-25-23-21-19-17-15-13-11-9-7-5-2)34-55-59(51,52)56-35-38(58-43(50)30-28-36(3)44)33-54-41(48)31-29-39(45)46/h37-38H,4-35H2,1-3H3,(H,45,46)(H,51,52)/t37-,38?/m1/s1.
What are the key properties of 4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid?
4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid has a molecular weight of 865.05 g/mol, XLogP of 9.67, 42 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 174184491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).